#------------------------------------------------------------------------------
#$Date: 2019-11-22 22:55:18 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231500 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/32/4003296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003296
loop_
_publ_author_name
'Zhang, Guiyang'
'Wei, Guangfeng'
'Liu, Zhipan'
'Oliver, Scott R. J.'
'Fei, Honghan'
_publ_section_title
;
 A Robust Sulfonate-Based Metal--Organic Framework with Permanent Porosity
 for Efficient CO2 Capture and Conversion
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6276
_journal_paper_doi               10.1021/acs.chemmater.6b02511
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C29.33 H26.67 Cu1.33 N5.33 O8 S2.67'
_chemical_formula_weight         752.11
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.931(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   22.28(2)
_cell_length_b                   22.20(2)
_cell_length_c                   11.198(10)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.173
_cell_measurement_theta_min      4.444
_cell_volume                     5538(9)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6496
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                5653
_reflns_number_total             6496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b02511_si_002.cif
_cod_data_source_block           xsc09033
_cod_original_cell_volume        5539(9)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4003296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.24721(2) 0.18029(2) 0.96773(4) 0.01443(12) Uani 1 1 d .
Cu2 Cu 0.5000 0.35700(3) 0.5000 0.01418(15) Uani 1 2 d S
Cu3 Cu 0.0000 0.35719(3) 0.5000 0.01386(15) Uani 1 2 d S
S4 S 0.54106(5) 0.35947(6) 0.82657(9) 0.0187(2) Uani 1 1 d .
S3 S -0.04165(5) 0.35922(6) 0.82311(9) 0.0201(2) Uani 1 1 d .
S1 S 0.08555(4) 0.17518(6) 0.91112(9) 0.0171(2) Uani 1 1 d .
S2 S 0.41230(4) 0.17308(5) 0.91565(9) 0.0170(2) Uani 1 1 d .
N9 N 0.0000 0.2652(2) 0.5000 0.0160(12) Uani 1 2 d S
N3 N 0.24768(17) 0.08812(18) 0.9738(3) 0.0153(8) Uani 1 1 d .
N1 N 0.40815(14) 0.35469(18) 0.5205(3) 0.0152(7) Uani 1 1 d .
N2 N 0.09088(15) 0.3584(2) 0.5230(3) 0.0168(7) Uani 1 1 d .
N4 N 0.24802(17) 0.27098(19) 0.9698(3) 0.0163(9) Uani 1 1 d .
N10 N 0.0000 0.4483(2) 0.5000 0.0164(12) Uani 1 2 d S
O4 O 0.14381(12) 0.17501(17) 0.9746(3) 0.0200(6) Uani 1 1 d .
O16 O -0.00675(14) 0.36083(17) 0.7124(2) 0.0219(7) Uani 1 1 d .
C2 C 0.46901(18) 0.1724(2) 1.0277(4) 0.0213(9) Uani 1 1 d .
H6A H 0.4648 0.2083 1.0794 0.032 Uiso 1 1 calc R
H6B H 0.4645 0.1361 1.0781 0.032 Uiso 1 1 calc R
C1 C 0.03179(17) 0.1771(3) 1.0266(4) 0.0189(8) Uani 1 1 d .
H5A H 0.0372 0.1416 1.0791 0.028 Uiso 1 1 calc R
H5B H 0.0379 0.2137 1.0757 0.028 Uiso 1 1 calc R
O2 O 0.35524(12) 0.17248(16) 0.9783(2) 0.0182(6) Uani 1 1 d .
C26 C 0.2508(2) -0.1032(2) 1.0073(5) 0.0170(10) Uani 1 1 d .
N6 N 0.24785(15) 0.1790(2) 0.7846(3) 0.0176(7) Uani 1 1 d .
O5 O 0.07646(16) 0.22787(15) 0.8383(3) 0.0252(8) Uani 1 1 d .
O11 O 0.57754(16) 0.30573(16) 0.8418(3) 0.0284(8) Uani 1 1 d .
O6 O 0.07518(15) 0.11931(15) 0.8453(3) 0.0264(8) Uani 1 1 d .
C38 C 0.2486(2) 0.1817(3) 1.4008(4) 0.0253(10) Uani 1 1 d .
O1 O 0.42073(15) 0.22813(15) 0.8472(3) 0.0231(7) Uani 1 1 d .
O13 O 0.50788(13) 0.36119(17) 0.7132(2) 0.0206(6) Uani 1 1 d .
O12 O 0.57533(19) 0.41502(18) 0.8465(3) 0.0351(10) Uani 1 1 d .
C4 C 0.48552(19) 0.3581(3) 0.9376(3) 0.0215(9) Uani 1 1 d .
H1A H 0.4592 0.3939 0.9285 0.032 Uiso 1 1 calc R
H1B H 0.4604 0.3217 0.9275 0.032 Uiso 1 1 calc R
O15 O -0.0759(2) 0.41489(18) 0.8396(3) 0.0390(10) Uani 1 1 d .
O3 O 0.42043(17) 0.11887(16) 0.8434(4) 0.0344(9) Uani 1 1 d .
O14 O -0.07779(16) 0.30550(17) 0.8350(3) 0.0308(8) Uani 1 1 d .
C21 C 0.3033(2) -0.1341(2) 1.0314(5) 0.0275(11) Uani 1 1 d .
H20A H 0.3401 -0.1128 1.0402 0.041 Uiso 1 1 calc R
C15 C 0.28301(18) 0.3567(2) 0.5325(4) 0.0194(9) Uani 1 1 d .
C3 C 0.0135(2) 0.3563(3) 0.9386(4) 0.0236(9) Uani 1 1 d .
H2A H 0.0379 0.3194 0.9290 0.035 Uiso 1 1 calc R
H2B H 0.0406 0.3914 0.9314 0.035 Uiso 1 1 calc R
N5 N 0.24787(16) 0.18305(19) 1.1497(3) 0.0186(7) Uani 1 1 d .
C16 C 0.21546(18) 0.3575(2) 0.5336(4) 0.0198(9) Uani 1 1 d .
C35 C 0.2924(2) 0.2060(2) 0.7241(4) 0.0234(10) Uani 1 1 d .
H30A H 0.3231 0.2260 0.7686 0.028 Uiso 1 1 calc R
C39 C 0.2481(2) 0.1809(3) 1.5342(4) 0.0229(9) Uani 1 1 d .
C25 C 0.2494(2) -0.0373(3) 0.9950(5) 0.0200(11) Uani 1 1 d .
C40 C 0.2973(3) 0.1614(3) 1.3391(4) 0.0358(14) Uani 1 1 d .
H31A H 0.3319 0.1473 1.3810 0.043 Uiso 1 1 calc R
C37 C 0.2006(2) 0.2051(3) 1.3365(5) 0.0311(12) Uani 1 1 d .
H30C H 0.1668 0.2211 1.3766 0.037 Uiso 1 1 calc R
C31 C 0.2023(2) 0.2051(2) 1.2115(4) 0.0281(11) Uani 1 1 d .
H30D H 0.1692 0.2217 1.1685 0.034 Uiso 1 1 calc R
C13 C 0.3121(2) 0.3360(2) 0.4297(4) 0.0234(10) Uani 1 1 d .
H10A H 0.2896 0.3235 0.3613 0.028 Uiso 1 1 calc R
C29 C 0.2915(2) -0.0068(2) 0.9267(4) 0.0243(10) Uani 1 1 d .
H20D H 0.3220 -0.0285 0.8867 0.029 Uiso 1 1 calc R
C36 C 0.2039(2) 0.1538(2) 0.7197(4) 0.0243(10) Uani 1 1 d .
H30E H 0.1721 0.1345 0.7602 0.037 Uiso 1 1 calc R
C33 C 0.2958(2) 0.2063(2) 0.6012(4) 0.0243(10) Uani 1 1 d .
H30H H 0.3295 0.2231 0.5626 0.036 Uiso 1 1 calc R
C22 C 0.1980(2) -0.1370(2) 0.9952(5) 0.0282(11) Uani 1 1 d .
H20E H 0.1607 -0.1174 0.9803 0.042 Uiso 1 1 calc R
C18 C 0.1834(2) 0.3291(2) 0.6210(4) 0.0243(10) Uani 1 1 d .
H10B H 0.2034 0.3096 0.6860 0.029 Uiso 1 1 calc R
C19 C 0.1237(2) 0.3872(2) 0.4411(4) 0.0228(10) Uani 1 1 d .
H10C H 0.1034 0.4087 0.3793 0.027 Uiso 1 1 calc R
C27 C 0.2067(2) 0.0592(2) 1.0402(5) 0.0258(11) Uani 1 1 d .
H20H H 0.1771 0.0822 1.0800 0.031 Uiso 1 1 calc R
C11 C 0.3799(2) 0.3745(2) 0.6189(4) 0.0261(11) Uani 1 1 d .
H10D H 0.4034 0.3886 0.6846 0.031 Uiso 1 1 calc R
C17 C 0.1852(2) 0.3868(2) 0.4428(4) 0.0228(10) Uani 1 1 d .
H10E H 0.2067 0.4066 0.3817 0.027 Uiso 1 1 calc R
C28 C 0.2882(2) 0.0556(2) 0.9178(5) 0.0246(10) Uani 1 1 d .
H20I H 0.3164 0.0759 0.8692 0.030 Uiso 1 1 calc R
C20 C 0.1213(2) 0.3295(2) 0.6121(4) 0.0213(10) Uani 1 1 d .
H11A H 0.0991 0.3087 0.6709 0.026 Uiso 1 1 calc R
C23 C 0.2995(2) 0.3015(2) 0.9948(5) 0.0288(12) Uani 1 1 d .
H20J H 0.3355 0.2792 1.0060 0.043 Uiso 1 1 calc R
C14 C 0.3184(2) 0.3751(2) 0.6277(5) 0.0278(12) Uani 1 1 d .
H10F H 0.3004 0.3882 0.6994 0.033 Uiso 1 1 calc R
C12 C 0.3735(2) 0.3343(2) 0.4303(4) 0.0213(10) Uani 1 1 d .
H10G H 0.3928 0.3176 0.3628 0.026 Uiso 1 1 calc R
C32 C 0.2957(2) 0.1617(3) 1.2149(4) 0.0340(14) Uani 1 1 d .
H30K H 0.3293 0.1464 1.1736 0.041 Uiso 1 1 calc R
C24 C 0.1977(2) 0.3035(2) 0.9570(5) 0.0253(11) Uani 1 1 d .
H20M H 0.1611 0.2831 0.9393 0.038 Uiso 1 1 calc R
C34 C 0.2024(2) 0.1544(2) 1.5961(4) 0.0271(11) Uani 1 1 d .
H30L H 0.1696 0.1365 1.5540 0.041 Uiso 1 1 calc R
C30 C 0.2065(2) -0.0026(2) 1.0519(5) 0.0291(12) Uani 1 1 d .
H21A H 0.1769 -0.0215 1.0991 0.035 Uiso 1 1 calc R
N7 N 0.5000 0.2656(2) 0.5000 0.0171(12) Uani 1 2 d S
N8 N 0.5000 0.4468(2) 0.5000 0.0120(11) Uani 1 2 d S
C44 C 0.5000 0.0742(3) 0.5000 0.0200(16) Uani 1 2 d S
C53 C 0.0000 0.1402(3) 0.5000 0.0186(15) Uani 1 2 d S
C46 C 0.5000 0.1402(3) 0.5000 0.0209(15) Uani 1 2 d S
C47 C 0.4840(2) 0.1727(2) 0.6007(4) 0.0241(10) Uani 1 1 d .
H50D H 0.4726 0.1521 0.6712 0.036 Uiso 1 1 calc R
C41 C 0.4847(2) 0.2356(2) 0.5982(4) 0.0215(10) Uani 1 1 d .
H40A H 0.4741 0.2574 0.6677 0.032 Uiso 1 1 calc R
C52 C 0.0055(3) 0.1727(3) 0.3960(4) 0.0429(15) Uani 1 1 d .
H50G H 0.0083 0.1524 0.3216 0.051 Uiso 1 1 calc R
C42 C 0.4666(2) 0.4793(2) 0.4207(4) 0.0265(11) Uani 1 1 d .
H40D H 0.4418 0.4582 0.3650 0.032 Uiso 1 1 calc R
C45 C 0.4744(3) 0.0415(2) 0.4062(4) 0.0301(12) Uani 1 1 d .
H50H H 0.4566 0.0619 0.3399 0.045 Uiso 1 1 calc R
C51 C 0.0068(3) 0.2341(2) 0.3997(5) 0.0386(15) Uani 1 1 d .
H50K H 0.0129 0.2556 0.3275 0.046 Uiso 1 1 calc R
C54 C 0.0250(2) 0.4792(2) 0.5901(4) 0.0255(11) Uani 1 1 d .
H50L H 0.0432 0.4576 0.6543 0.038 Uiso 1 1 calc R
C43 C 0.4667(3) 0.5412(2) 0.4168(5) 0.0305(12) Uani 1 1 d .
H40E H 0.4440 0.5619 0.3572 0.046 Uiso 1 1 calc R
C55 C 0.0000 0.0727(3) 0.5000 0.0166(15) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Cu1 N5 87.63(16) . .
N4 Cu1 N3 177.35(13) . .
N5 Cu1 N3 89.84(16) . .
N4 Cu1 N6 91.45(17) . .
N5 Cu1 N6 178.78(18) . .
N3 Cu1 N6 91.06(16) . .
N4 Cu1 O4 93.39(14) . .
N5 Cu1 O4 87.67(12) . .
N3 Cu1 O4 87.29(14) . .
N6 Cu1 O4 93.19(12) . .
N4 Cu1 O2 93.58(14) . .
N5 Cu1 O2 87.84(12) . .
N3 Cu1 O2 85.53(14) . .
N6 Cu1 O2 91.42(12) . .
O4 Cu1 O2 171.54(12) . .
N8 Cu2 N7 180.000(1) . .
N8 Cu2 N1 91.43(11) . .
N7 Cu2 N1 88.57(11) . .
N8 Cu2 N1 91.43(11) . 2_656
N7 Cu2 N1 88.57(11) . 2_656
N1 Cu2 N1 177.1(2) . 2_656
N8 Cu2 O13 87.77(9) . .
N7 Cu2 O13 92.23(9) . .
N1 Cu2 O13 86.95(11) . .
N1 Cu2 O13 93.16(11) 2_656 .
N8 Cu2 O13 87.77(9) . 2_656
N7 Cu2 O13 92.23(9) . 2_656
N1 Cu2 O13 93.16(11) . 2_656
N1 Cu2 O13 86.95(11) 2_656 2_656
O13 Cu2 O13 175.54(19) . 2_656
N10 Cu3 N2 89.24(12) . 2_556
N10 Cu3 N2 89.24(12) . .
N2 Cu3 N2 178.5(2) 2_556 .
N10 Cu3 N9 180.000(1) . .
N2 Cu3 N9 90.76(12) 2_556 .
N2 Cu3 N9 90.76(12) . .
N10 Cu3 O16 88.06(9) . .
N2 Cu3 O16 92.68(12) 2_556 .
N2 Cu3 O16 87.27(12) . .
N9 Cu3 O16 91.94(9) . .
N10 Cu3 O16 88.06(9) . 2_556
N2 Cu3 O16 87.27(12) 2_556 2_556
N2 Cu3 O16 92.68(12) . 2_556
N9 Cu3 O16 91.94(9) . 2_556
O16 Cu3 O16 176.12(18) . 2_556
O11 S4 O13 113.5(2) . .
O11 S4 O12 112.6(2) . .
O13 S4 O12 111.5(2) . .
O11 S4 C4 107.5(2) . .
O13 S4 C4 105.2(2) . .
O12 S4 C4 106.0(3) . .
O14 S3 O15 113.1(2) . .
O14 S3 O16 113.5(2) . .
O15 S3 O16 111.6(2) . .
O14 S3 C3 106.4(2) . .
O15 S3 C3 107.2(3) . .
O16 S3 C3 104.2(2) . .
O5 S1 O6 112.7(2) . .
O5 S1 O4 113.0(2) . .
O6 S1 O4 111.9(2) . .
O5 S1 C1 107.6(2) . .
O6 S1 C1 106.5(2) . .
O4 S1 C1 104.40(19) . .
O1 S2 O2 112.4(2) . .
O1 S2 O3 112.4(2) . .
O2 S2 O3 112.0(2) . .
O1 S2 C2 106.5(2) . .
O2 S2 C2 106.1(2) . .
O3 S2 C2 107.0(2) . .
C51 N9 C51 117.4(6) 2_556 .
C51 N9 Cu3 121.3(3) 2_556 .
C51 N9 Cu3 121.3(3) . .
C28 N3 C27 118.4(4) . .
C28 N3 Cu1 122.2(3) . .
C27 N3 Cu1 119.3(3) . .
C12 N1 C11 117.0(4) . .
C12 N1 Cu2 119.0(3) . .
C11 N1 Cu2 124.0(3) . .
C19 N2 C20 117.1(4) . .
C19 N2 Cu3 118.1(3) . .
C20 N2 Cu3 124.7(3) . .
C24 N4 C23 117.1(5) . .
C24 N4 Cu1 122.0(3) . .
C23 N4 Cu1 120.6(3) . .
C54 N10 C54 118.0(6) . 2_556
C54 N10 Cu3 121.0(3) . .
C54 N10 Cu3 121.0(3) 2_556 .
S1 O4 Cu1 149.04(19) . .
S3 O16 Cu3 151.58(19) . .
C2 C2 S2 110.7(4) 2_657 .
C1 C1 S1 110.4(4) 2_557 .
S2 O2 Cu1 148.21(18) . .
C21 C26 C22 117.5(5) . .
C21 C26 C25 122.0(4) . .
C22 C26 C25 120.5(4) . .
C36 N6 C35 116.8(4) . .
C36 N6 Cu1 122.3(3) . .
C35 N6 Cu1 120.8(3) . .
C40 C38 C37 118.2(4) . .
C40 C38 C39 121.3(4) . .
C37 C38 C39 120.4(4) . .
S4 O13 Cu2 153.49(18) . .
C4 C4 S4 110.7(4) 2_657 .
C26 C21 C24 119.9(4) . 4_547
C14 C15 C13 117.6(4) . .
C14 C15 C16 123.4(4) . .
C13 C15 C16 119.0(4) . .
C3 C3 S3 112.5(4) 2_557 .
C31 N5 C32 116.3(4) . .
C31 N5 Cu1 122.5(3) . .
C32 N5 Cu1 121.1(3) . .
C18 C16 C17 119.3(4) . .
C18 C16 C15 122.2(4) . .
C17 C16 C15 118.5(4) . .
N6 C35 C33 123.6(4) . .
C34 C39 C33 117.5(4) . 1_556
C34 C39 C38 121.8(4) . .
C33 C39 C38 120.7(4) 1_556 .
C30 C25 C29 117.2(5) . .
C30 C25 C26 121.5(4) . .
C29 C25 C26 121.3(4) . .
C38 C40 C32 119.7(5) . .
C38 C37 C31 119.1(5) . .
N5 C31 C37 123.6(5) . .
C12 C13 C15 118.6(4) . .
C28 C29 C25 119.1(5) . .
N6 C36 C34 123.2(4) . 1_554
C35 C33 C39 118.6(4) . 1_554
C23 C22 C26 119.6(4) 4_547 .
C16 C18 C20 118.4(4) . .
N2 C19 C17 122.9(4) . .
N3 C27 C30 121.9(5) . .
N1 C11 C14 122.7(4) . .
C19 C17 C16 119.4(4) . .
N3 C28 C29 123.0(4) . .
N2 C20 C18 122.8(4) . .
N4 C23 C22 123.2(5) . 4_557
C11 C14 C15 120.0(4) . .
N1 C12 C13 123.9(4) . .
N5 C32 C40 122.9(5) . .
N4 C24 C21 122.7(4) . 4_557
C39 C34 C36 120.2(4) . 1_556
C27 C30 C25 120.3(5) . .
C41 N7 C41 120.1(6) . 2_656
C41 N7 Cu2 120.0(3) . .
C41 N7 Cu2 120.0(3) 2_656 .
C42 N8 C42 115.7(5) 2_656 .
C42 N8 Cu2 122.2(3) 2_656 .
C42 N8 Cu2 122.2(3) . .
C45 C44 C45 117.2(6) . 2_656
C45 C44 C46 121.4(3) . .
C45 C44 C46 121.4(3) 2_656 .
C52 C53 C52 116.7(7) 2_556 .
C52 C53 C55 121.6(3) 2_556 .
C52 C53 C55 121.6(3) . .
C47 C46 C47 117.4(6) . 2_656
C47 C46 C44 121.3(3) . .
C47 C46 C44 121.3(3) 2_656 .
C46 C47 C41 120.0(4) . .
N7 C41 C47 121.3(4) . .
C51 C52 C53 120.0(5) . .
N8 C42 C43 123.5(4) . .
C54 C45 C44 119.6(5) 4_546 .
N9 C51 C52 122.8(5) . .
N10 C54 C45 122.8(5) . 4_556
C42 C43 C55 119.3(5) . 3
C43 C55 C43 118.7(6) 4_546 3_445
C43 C55 C53 120.7(3) 4_546 .
C43 C55 C53 120.7(3) 3_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.014(5) .
Cu1 N5 2.038(4) .
Cu1 N3 2.047(4) .
Cu1 N6 2.051(4) .
Cu1 O4 2.309(3) .
Cu1 O2 2.414(3) .
Cu2 N8 1.993(6) .
Cu2 N7 2.029(6) .
Cu2 N1 2.064(4) .
Cu2 N1 2.064(4) 2_656
Cu2 O13 2.393(3) .
Cu2 O13 2.393(3) 2_656
Cu3 N10 2.023(6) .
Cu3 N2 2.037(4) 2_556
Cu3 N2 2.037(4) .
Cu3 N9 2.042(6) .
Cu3 O16 2.387(3) .
Cu3 O16 2.387(3) 2_556
S4 O11 1.452(4) .
S4 O13 1.459(3) .
S4 O12 1.466(4) .
S4 C4 1.769(4) .
S3 O14 1.447(4) .
S3 O15 1.466(4) .
S3 O16 1.474(3) .
S3 C3 1.771(5) .
S1 O5 1.438(4) .
S1 O6 1.459(3) .
S1 O4 1.470(3) .
S1 C1 1.777(4) .
S2 O1 1.456(4) .
S2 O2 1.462(3) .
S2 O3 1.463(4) .
S2 C2 1.766(4) .
N9 C51 1.329(6) 2_556
N9 C51 1.329(6) .
N3 C28 1.321(6) .
N3 C27 1.349(6) .
N1 C12 1.339(6) .
N1 C11 1.352(6) .
N2 C19 1.344(6) .
N2 C20 1.359(6) .
N4 C24 1.340(6) .
N4 C23 1.357(6) .
N10 C54 1.335(6) .
N10 C54 1.335(6) 2_556
C2 C2 1.523(8) 2_657
C1 C1 1.528(8) 2_557
C26 C21 1.380(7) .
C26 C22 1.399(7) .
C26 C25 1.470(7) .
N6 C36 1.333(6) .
N6 C35 1.353(6) .
C38 C40 1.371(7) .
C38 C37 1.382(7) .
C38 C39 1.494(6) .
C4 C4 1.529(8) 2_657
C21 C24 1.392(7) 4_547
C15 C14 1.378(7) .
C15 C13 1.407(6) .
C15 C16 1.506(6) .
C3 C3 1.509(8) 2_557
N5 C31 1.331(6) .
N5 C32 1.366(6) .
C16 C18 1.374(6) .
C16 C17 1.376(6) .
C35 C33 1.379(7) .
C39 C34 1.374(7) .
C39 C33 1.408(7) 1_556
C25 C30 1.390(7) .
C25 C29 1.395(7) .
C40 C32 1.391(7) .
C37 C31 1.401(7) .
C13 C12 1.369(7) .
C29 C28 1.393(6) .
C36 C34 1.384(7) 1_554
C33 C39 1.408(7) 1_554
C22 C23 1.372(7) 4_547
C18 C20 1.386(7) .
C19 C17 1.370(7) .
C27 C30 1.379(7) .
C11 C14 1.374(7) .
C23 C22 1.372(7) 4_557
C24 C21 1.392(7) 4_557
C34 C36 1.384(7) 1_556
N7 C41 1.334(5) .
N7 C41 1.334(5) 2_656
N8 C42 1.359(6) 2_656
N8 C42 1.359(6) .
C44 C45 1.392(6) .
C44 C45 1.392(6) 2_656
C44 C46 1.465(9) .
C53 C52 1.378(6) 2_556
C53 C52 1.378(6) .
C53 C55 1.497(8) .
C46 C47 1.390(6) .
C46 C47 1.390(6) 2_656
C47 C41 1.397(7) .
C52 C51 1.364(8) .
C42 C43 1.374(7) .
C45 C54 1.384(7) 4_546
C54 C45 1.384(7) 4_556
C43 C55 1.374(6) 3
C55 C43 1.374(6) 4_546
C55 C43 1.374(6) 3_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N10 Cu3 N9 C51 99(100) . 2_556
N2 Cu3 N9 C51 -88.6(4) 2_556 2_556
N2 Cu3 N9 C51 91.4(4) . 2_556
O16 Cu3 N9 C51 4.1(4) . 2_556
O16 Cu3 N9 C51 -175.9(4) 2_556 2_556
N10 Cu3 N9 C51 -81(100) . .
N2 Cu3 N9 C51 91.4(4) 2_556 .
N2 Cu3 N9 C51 -88.6(4) . .
O16 Cu3 N9 C51 -175.9(4) . .
O16 Cu3 N9 C51 4.1(4) 2_556 .
N4 Cu1 N3 C28 -109(3) . .
N5 Cu1 N3 C28 -126.1(4) . .
N6 Cu1 N3 C28 53.1(4) . .
O4 Cu1 N3 C28 146.3(4) . .
O2 Cu1 N3 C28 -38.2(4) . .
N4 Cu1 N3 C27 69(3) . .
N5 Cu1 N3 C27 51.6(4) . .
N6 Cu1 N3 C27 -129.2(4) . .
O4 Cu1 N3 C27 -36.1(3) . .
O2 Cu1 N3 C27 139.5(4) . .
N8 Cu2 N1 C12 111.9(4) . .
N7 Cu2 N1 C12 -68.1(4) . .
N1 Cu2 N1 C12 -68.1(4) 2_656 .
O13 Cu2 N1 C12 -160.4(4) . .
O13 Cu2 N1 C12 24.0(4) 2_656 .
N8 Cu2 N1 C11 -65.8(4) . .
N7 Cu2 N1 C11 114.2(4) . .
N1 Cu2 N1 C11 114.2(4) 2_656 .
O13 Cu2 N1 C11 21.9(4) . .
O13 Cu2 N1 C11 -153.7(4) 2_656 .
N10 Cu3 N2 C19 -57.9(3) . .
N2 Cu3 N2 C19 -57.9(4) 2_556 .
N9 Cu3 N2 C19 122.1(3) . .
O16 Cu3 N2 C19 -146.0(4) . .
O16 Cu3 N2 C19 30.2(4) 2_556 .
N10 Cu3 N2 C20 125.7(4) . .
N2 Cu3 N2 C20 125.7(4) 2_556 .
N9 Cu3 N2 C20 -54.3(4) . .
O16 Cu3 N2 C20 37.6(4) . .
O16 Cu3 N2 C20 -146.3(4) 2_556 .
N5 Cu1 N4 C24 -97.1(4) . .
N3 Cu1 N4 C24 -114(3) . .
N6 Cu1 N4 C24 83.7(4) . .
O4 Cu1 N4 C24 -9.6(4) . .
O2 Cu1 N4 C24 175.2(4) . .
N5 Cu1 N4 C23 77.0(4) . .
N3 Cu1 N4 C23 60(3) . .
N6 Cu1 N4 C23 -102.2(4) . .
O4 Cu1 N4 C23 164.6(4) . .
O2 Cu1 N4 C23 -10.6(4) . .
N2 Cu3 N10 C54 125.5(3) 2_556 .
N2 Cu3 N10 C54 -54.5(3) . .
N9 Cu3 N10 C54 -62(100) . .
O16 Cu3 N10 C54 32.7(3) . .
O16 Cu3 N10 C54 -147.3(3) 2_556 .
N2 Cu3 N10 C54 -54.5(3) 2_556 2_556
N2 Cu3 N10 C54 125.5(3) . 2_556
N9 Cu3 N10 C54 118(100) . 2_556
O16 Cu3 N10 C54 -147.3(3) . 2_556
O16 Cu3 N10 C54 32.7(3) 2_556 2_556
O5 S1 O4 Cu1 -56.1(5) . .
O6 S1 O4 Cu1 72.4(5) . .
C1 S1 O4 Cu1 -172.7(4) . .
N4 Cu1 O4 S1 85.5(5) . .
N5 Cu1 O4 S1 173.0(5) . .
N3 Cu1 O4 S1 -97.0(5) . .
N6 Cu1 O4 S1 -6.1(5) . .
O2 Cu1 O4 S1 -129.0(6) . .
O14 S3 O16 Cu3 56.1(5) . .
O15 S3 O16 Cu3 -73.1(5) . .
C3 S3 O16 Cu3 171.5(5) . .
N10 Cu3 O16 S3 96.5(5) . .
N2 Cu3 O16 S3 7.4(5) 2_556 .
N2 Cu3 O16 S3 -174.2(5) . .
N9 Cu3 O16 S3 -83.5(5) . .
O16 Cu3 O16 S3 96.5(5) 2_556 .
O1 S2 C2 C2 -60.58(19) . 2_657
O2 S2 C2 C2 179.50(15) . 2_657
O3 S2 C2 C2 59.8(2) . 2_657
O5 S1 C1 C1 59.95(19) . 2_557
O6 S1 C1 C1 -61.12(19) . 2_557
O4 S1 C1 C1 -179.69(16) . 2_557
O1 S2 O2 Cu1 56.0(5) . .
O3 S2 O2 Cu1 -71.7(5) . .
C2 S2 O2 Cu1 172.0(4) . .
N4 Cu1 O2 S2 -82.9(4) . .
N5 Cu1 O2 S2 -170.4(4) . .
N3 Cu1 O2 S2 99.6(4) . .
N6 Cu1 O2 S2 8.6(4) . .
O4 Cu1 O2 S2 131.6(6) . .
N4 Cu1 N6 C36 -119.7(4) . .
N5 Cu1 N6 C36 -161(8) . .
N3 Cu1 N6 C36 61.2(4) . .
O4 Cu1 N6 C36 -26.2(4) . .
O2 Cu1 N6 C36 146.7(4) . .
N4 Cu1 N6 C35 57.8(4) . .
N5 Cu1 N6 C35 17(9) . .
N3 Cu1 N6 C35 -121.4(4) . .
O4 Cu1 N6 C35 151.2(4) . .
O2 Cu1 N6 C35 -35.9(4) . .
O11 S4 O13 Cu2 -54.2(6) . .
O12 S4 O13 Cu2 74.2(6) . .
C4 S4 O13 Cu2 -171.4(5) . .
N8 Cu2 O13 S4 -97.9(5) . .
N7 Cu2 O13 S4 82.1(5) . .
N1 Cu2 O13 S4 170.6(6) . .
N1 Cu2 O13 S4 -6.6(6) 2_656 .
O13 Cu2 O13 S4 -97.9(5) 2_656 .
O11 S4 C4 C4 60.4(2) . 2_657
O13 S4 C4 C4 -178.34(17) . 2_657
O12 S4 C4 C4 -60.2(2) . 2_657
C22 C26 C21 C24 -0.1(8) . 4_547
C25 C26 C21 C24 179.6(4) . 4_547
O14 S3 C3 C3 -61.5(2) . 2_557
O15 S3 C3 C3 59.8(2) . 2_557
O16 S3 C3 C3 178.23(16) . 2_557
N4 Cu1 N5 C31 65.9(4) . .
N3 Cu1 N5 C31 -114.9(4) . .
N6 Cu1 N5 C31 107(8) . .
O4 Cu1 N5 C31 -27.6(4) . .
O2 Cu1 N5 C31 159.5(4) . .
N4 Cu1 N5 C32 -114.5(4) . .
N3 Cu1 N5 C32 64.7(4) . .
N6 Cu1 N5 C32 -73(8) . .
O4 Cu1 N5 C32 152.0(4) . .
O2 Cu1 N5 C32 -20.9(4) . .
C14 C15 C16 C18 -54.5(8) . .
C13 C15 C16 C18 125.2(6) . .
C14 C15 C16 C17 126.6(6) . .
C13 C15 C16 C17 -53.7(7) . .
C36 N6 C35 C33 -3.1(7) . .
Cu1 N6 C35 C33 179.4(4) . .
C40 C38 C39 C34 -127.2(7) . .
C37 C38 C39 C34 55.4(8) . .
C40 C38 C39 C33 51.0(8) . 1_556
C37 C38 C39 C33 -126.4(6) . 1_556
C21 C26 C25 C30 -133.3(6) . .
C22 C26 C25 C30 46.4(6) . .
C21 C26 C25 C29 45.9(6) . .
C22 C26 C25 C29 -134.4(5) . .
C37 C38 C40 C32 -3.8(9) . .
C39 C38 C40 C32 178.8(5) . .
C40 C38 C37 C31 2.6(8) . .
C39 C38 C37 C31 -179.9(5) . .
C32 N5 C31 C37 -2.5(8) . .
Cu1 N5 C31 C37 177.1(4) . .
C38 C37 C31 N5 0.6(8) . .
C14 C15 C13 C12 1.1(8) . .
C16 C15 C13 C12 -178.6(5) . .
C30 C25 C29 C28 -0.8(7) . .
C26 C25 C29 C28 180.0(4) . .
C35 N6 C36 C34 0.0(8) . 1_554
Cu1 N6 C36 C34 177.5(4) . 1_554
N6 C35 C33 C39 4.9(8) . 1_554
C21 C26 C22 C23 -1.3(8) . 4_547
C25 C26 C22 C23 179.0(4) . 4_547
C17 C16 C18 C20 1.9(8) . .
C15 C16 C18 C20 -176.9(5) . .
C20 N2 C19 C17 1.9(7) . .
Cu3 N2 C19 C17 -174.8(4) . .
C28 N3 C27 C30 0.7(7) . .
Cu1 N3 C27 C30 -177.1(4) . .
C12 N1 C11 C14 -1.0(7) . .
Cu2 N1 C11 C14 176.7(4) . .
N2 C19 C17 C16 -2.1(8) . .
C18 C16 C17 C19 0.1(8) . .
C15 C16 C17 C19 179.0(5) . .
C27 N3 C28 C29 -1.7(7) . .
Cu1 N3 C28 C29 176.0(4) . .
C25 C29 C28 N3 1.8(8) . .
C19 N2 C20 C18 0.2(7) . .
Cu3 N2 C20 C18 176.7(4) . .
C16 C18 C20 N2 -2.1(8) . .
C24 N4 C23 C22 -1.4(8) . 4_557
Cu1 N4 C23 C22 -175.8(4) . 4_557
N1 C11 C14 C15 -2.0(8) . .
C13 C15 C14 C11 1.9(8) . .
C16 C15 C14 C11 -178.4(5) . .
C11 N1 C12 C13 4.3(7) . .
Cu2 N1 C12 C13 -173.6(4) . .
C15 C13 C12 N1 -4.4(8) . .
C31 N5 C32 C40 1.2(8) . .
Cu1 N5 C32 C40 -178.4(4) . .
C38 C40 C32 N5 1.9(9) . .
C23 N4 C24 C21 -0.1(7) . 4_557
Cu1 N4 C24 C21 174.2(4) . 4_557
C33 C39 C34 C36 0.7(8) 1_556 1_556
C38 C39 C34 C36 179.0(5) . 1_556
N3 C27 C30 C25 0.2(8) . .
C29 C25 C30 C27 -0.1(8) . .
C26 C25 C30 C27 179.1(5) . .
N8 Cu2 N7 C41 -72(100) . .
N1 Cu2 N7 C41 -65.5(3) . .
N1 Cu2 N7 C41 114.5(3) 2_656 .
O13 Cu2 N7 C41 21.3(3) . .
O13 Cu2 N7 C41 -158.7(3) 2_656 .
N8 Cu2 N7 C41 108(100) . 2_656
N1 Cu2 N7 C41 114.5(3) . 2_656
N1 Cu2 N7 C41 -65.5(3) 2_656 2_656
O13 Cu2 N7 C41 -158.7(3) . 2_656
O13 Cu2 N7 C41 21.3(3) 2_656 2_656
N7 Cu2 N8 C42 129(100) . 2_656
N1 Cu2 N8 C42 123.1(3) . 2_656
N1 Cu2 N8 C42 -56.9(3) 2_656 2_656
O13 Cu2 N8 C42 36.2(3) . 2_656
O13 Cu2 N8 C42 -143.8(3) 2_656 2_656
N7 Cu2 N8 C42 -51(100) . .
N1 Cu2 N8 C42 -56.9(3) . .
N1 Cu2 N8 C42 123.1(3) 2_656 .
O13 Cu2 N8 C42 -143.8(3) . .
O13 Cu2 N8 C42 36.2(3) 2_656 .
C45 C44 C46 C47 133.8(4) . .
C45 C44 C46 C47 -46.2(4) 2_656 .
C45 C44 C46 C47 -46.2(4) . 2_656
C45 C44 C46 C47 133.8(4) 2_656 2_656
C47 C46 C47 C41 -0.3(3) 2_656 .
C44 C46 C47 C41 179.7(3) . .
C41 N7 C41 C47 -0.3(3) 2_656 .
Cu2 N7 C41 C47 179.7(3) . .
C46 C47 C41 N7 0.6(7) . .
C52 C53 C52 C51 1.7(5) 2_556 .
C55 C53 C52 C51 -178.3(5) . .
C42 N8 C42 C43 1.5(4) 2_656 .
Cu2 N8 C42 C43 -178.5(4) . .
C45 C44 C45 C54 0.4(4) 2_656 4_546
C46 C44 C45 C54 -179.6(4) . 4_546
C51 N9 C51 C52 1.8(5) 2_556 .
Cu3 N9 C51 C52 -178.2(5) . .
C53 C52 C51 N9 -3.5(10) . .
C54 N10 C54 C45 0.4(4) 2_556 4_556
Cu3 N10 C54 C45 -179.6(4) . 4_556
N8 C42 C43 C55 -3.0(8) . 3
C52 C53 C55 C43 -44.9(4) 2_556 4_546
C52 C53 C55 C43 135.1(4) . 4_546
C52 C53 C55 C43 135.1(4) 2_556 3_445
C52 C53 C55 C43 -44.9(4) . 3_445
